| CAS Number | 1431697-78-7 |
| Catalog Number | AG009CA2 |
| Chemical Name | CAL-130 (Hydrochloride) |
| IUPAC Name | 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;hydrochloride |
| InChI | InChI=1S/C23H22N8O.ClH/c1-12-7-4-5-10-16(12)31-21(28-15-9-6-8-13(2)17(15)22(31)32)14(3)27-20-18-19(26-11-25-18)29-23(24)30-20;/h4-11,14H,1-3H3,(H4,24,25,26,27,29,30);1H/t14-;/m0./s1 |
| InChI Key | XEUIGTXAJSGCRB-UQKRIMTDSA-N |
| MDL Number | MFCD25372043 |
| Molecular Formula | C23H23ClN8O |
| Molecular Weight | 462.9347 |
| SMILES | N1C2=C(C(C)=CC=C2)C(=O)N(C2=CC=CC=C2C)C=1[C@H](C)NC1=C2C(=NC(N)=N1)NC=N2.[H]Cl |
| Synonyms | CAL-130 (Hydrochloride),
CAL-130 Hydrochloride,
1431697-78-7,
(S)-2-(1-((2-amino-9H-purin-6-yl)amino)ethyl)-5-methyl-3-(o-tolyl)quinazolin-4(3H)-one hydrochloride,
HY-16122B,
AKOS030526523,
CS-1300,
W-6057,
PBCML-130 Hydrochloride,
|
| Complexity | 731 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 462.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 462.942g/mol |
| Monoisotopic Mass | 462.168g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 125A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number